|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Energy Technologies and CO2 Management Symposium
||Charge Modulation for Manipulating Material-gas Interactions: CO2 Capture and H2 Storage
||Sean Smith, Xin Tan, Hassan A. Tahini
|On-Site Speaker (Planned)
Electrocatalytic CO2 capture and H2 storage properties of carbon-boron-nitrogen based nanotube/graphene nanomaterial structures are explored computationally. Using density functional theory incorporating long range dispersion corrections, we investigated the predicted adsorption behavior of CO2, H2 and other gases on model nanotube and 2D graphene-like structures with varying charge states. Pyridinic nitrogen incorporation in CNTs is found to induce an increasing CO2 and H2 adsorption energy upon electron injection, leading to a highly selective adsorption in comparison with N2. Similar behaviour has now been found for related 2D C-B-N materials, both conducting and semiconducting in nature. This functionality is intrinsically reversible since capture/release can be controlled by switching the charge carrying state of the system on/off. This phenomenon is verified for a number of different models and theoretical methods, with clear ramifications for the possibility of implementation with a broader class of graphene based membranes.